Molecule

ID:55210

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₄S
Molecular Mass
283.09978
Exact Mass
281.93098971
Charge
0
InChI
InChI=1S/C6H6N2O4S.BrH/c7-6-8-4(5(11)12)2(13-6)1-3(9)10;/h1H2,(H2,7,8)(H,9,10)(H,11,12);1H
InChIKey
KULOEVKOAVNFQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1C(=O)O)N.Br
Isomeric Smiles
n1c(c(sc1N)CC(=O)O)C(=O)O.Br
Calculated Properties
JChem
Acid pKa
3.3204062
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.827187
LogD (pH = 7.4)
-5.8156905
Log P
-0.027700186
Molar Refractivity
43.416
Polarizability
16.149979
Polar Surface Area
113.51
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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